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Effect of Surface Termination with Oxygen and Fluorine on the Electronic Structures and optical spectra of Mn2N Based MXenes

22.03.2024
Effect of Surface Termination with Oxygen and Fluorine on the Electronic Structures and optical spectra of Mn2N Based MXenes

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the impact of surface functionalization on the behavior of Mn2NX2 (X = O, F) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We observe and elucidate the variations in the physical properties of the Mn2NX2 by employing different surface terminations with F and O functional groups. We found that O-termination results in half-metallic behavior, whereas the N-termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light of magnitude 50.15×104 cm-1 and 37.71×104 cm-1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NX2-based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices.

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